DFT study of HOMO structural map of β-diketones and β-ketoesters; towards prediction of electrochemical oxidation

Author: Dadpou Bita   Nematollahi Davood   Taherpour Avat (Arman)   Rezapasand Sajjad  

Publisher: Taylor & Francis Ltd

E-ISSN: 1029-0435|41|4|237-244

ISSN: 0892-7022

Source: Molecular Simulation, Vol.41, Iss.4, 2015-03, pp. : 237-244

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Abstract